The semiclassical transition state theory (SCTST) of W.H. Miller has recently proven to provide very accurate reaction rate constants, but only when combined with extremely high-level ab initio potential energy surfaces. This method, which accounts for quantum tunneling and reaction path curvature effects in a non-ad hoc? fashion, is briefly reviewed and selected applications are given. Extension of the method to a platform based on fourth-order vibrational perturbation theory is also reported.

Kinetics as a property: High-accuracy reaction rate calculations using semiclassical transition state theory combined with advanced quantum chemistry

248th National Meeting (2014)

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